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ChemSpider 2D Image | 2-Deoxy-2-{[methyl(nitroso)carbamoyl]amino}hexose | C8H15N3O7

2-Deoxy-2-{[methyl(nitroso)carbamoyl]amino}hexose

  • Molecular FormulaC8H15N3O7
  • Average mass265.221 Da
  • Monoisotopic mass265.091003 Da
  • ChemSpider ID5108

More details:

Date of deprecation: 15:40, Aug 11, 2022
Reason for deprecation: Deprecate record: 4 stereocentres without defined stereochemistry

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Deoxy-2-{[methyl(nitroso)carbamoyl]amino}hexose [ACD/IUPAC Name]
2-Desoxy-2-{[methyl(nitroso)carbamoyl]amino}hexose [German] [ACD/IUPAC Name]
2-Désoxy-2-{[méthyl(nitroso)carbamoyl]amino}hexose [French] [ACD/IUPAC Name]
Hexose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- [ACD/Index Name]
1-METHYL-1-NITROSO-3-(3,4,5,6-TETRAHYDROXY-1-OXOHEXAN-2-YL)UREA
2-Deoxy-2-(3-methyl-3-nitrosoureido)-α(andβ)-D-glucopyranose
4455-14-5 [RN]
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- [ACD/Index Name]
GLUCOPYRANOSE, 2-DEOXY-2-(3-METHYL-3-NITROSOUREIDO)-, D-
MFCD00006607 [MDL number]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_041900 [DBID]
NSC 85998 [DBID]
NSC37917 [DBID]
NSC85998 [DBID]
U-9889 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.599
Molar Refractivity: 55.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -1.32
ACD/LogD (pH 5.5): -1.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.62
ACD/LogD (pH 7.4): -1.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.57
Polar Surface Area: 160 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 70.6±7.0 dyne/cm
Molar Volume: 161.8±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-012  (Modified Grain method)
    Subcooled liquid VP: 1.83E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.422E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.64  (KowWin est)
  Log Kaw used:  -18.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5408
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2753  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1795  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8262
   Biowin6 (MITI Non-Linear Model):   0.8428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7727
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.44E-008 Pa (1.83E-010 mm Hg)
  Log Koa (Koawin est  ): 14.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  123 
       Octanol/air (Koa) model:  61.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.3528 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.469 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.295E+016  hours   (1.79E+015 days)
    Half-Life from Model Lake : 4.685E+017  hours   (1.952E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5e-009          2.94         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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